#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/43/9014322.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9014322
loop_
_publ_author_name
'Mereiter, K.'
_publ_section_title
;
 The crystal structure of albrechtschraufite, MgCa4F2[UO2(CO3)3]2*17-18H2O
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              pre
_journal_page_last               print
_journal_volume                  xx
_journal_year                    2013
_chemical_compound_source        'Joachimsthal, Bohemia'
_chemical_formula_sum            'C6 H34.56 Ca4 F2 Mg O39.28 U2'
_chemical_name_mineral           Albrechtschraufite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                115.82
_cell_angle_beta                 107.61
_cell_angle_gamma                92.84
_cell_formula_units_Z            2
_cell_length_a                   13.569
_cell_length_b                   13.419
_cell_length_c                   11.622
_cell_volume                     1774.626
_database_code_amcsd             0018906
_exptl_crystal_density_diffrn    2.684
_cod_original_formula_sum        'Mg Ca4 F2 U2 O39.28 C6 H34.56'
_cod_database_code               9014322
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mg 0.41979 0.42236 0.02416 1.00000 0.01208 Mg 0
Ca1 0.48138 0.14003 -0.01359 1.00000 0.01200 Ca 0
Ca2 0.26561 0.28073 0.11208 1.00000 0.01607 Ca 0
Ca3 0.14312 0.49698 0.00952 1.00000 0.01470 Ca 0
Ca4 0.84563 -0.14801 0.60690 1.00000 0.02158 Ca 0
F1 0.42284 0.30237 0.07639 1.00000 0.01580 F 0
F2 0.28315 0.42011 0.04822 1.00000 0.01700 F 0
U1 0.78596 0.22272 0.02422 1.00000 0.01188 U 0
O1 0.74685 0.15651 -0.15750 1.00000 0.02270 O 0
O2 0.82393 0.28740 0.20660 1.00000 0.02470 O 0
C1 0.63670 0.36980 0.01250 1.00000 0.01330 C 0
O3 0.73351 0.39875 0.03040 1.00000 0.02190 O 0
O4 0.61109 0.27159 0.00150 1.00000 0.02010 O 0
O5 0.57073 0.43339 0.00700 1.00000 0.01590 O 0
C2 0.70970 0.00580 -0.00430 1.00000 0.01490 C 0
O6 0.65044 0.07884 -0.00280 1.00000 0.01870 O 0
O7 0.80697 0.03892 0.00970 1.00000 0.02090 O 0
O8 0.67681 -0.08996 -0.01980 1.00000 0.02000 O 0
C3 0.99990 0.30960 0.06240 1.00000 0.01560 C 0
O9 0.97519 0.21572 0.06430 1.00000 0.02120 O 0
O10 0.92175 0.36065 0.04830 1.00000 0.01980 O 0
O11 0.09083 0.34862 0.07370 1.00000 0.01760 O 0
U2 0.71226 0.02902 0.40906 1.00000 0.01376 U 0
O12 0.61179 0.02900 0.47980 1.00000 0.02740 O 0
O13 0.81365 0.02859 0.33900 1.00000 0.02360 O 0
C4 0.60960 0.15230 0.27970 1.00000 0.01980 C 0
O14 0.67760 0.19970 0.40220 1.00000 0.03370 O 0
O15 0.58873 0.04167 0.21630 1.00000 0.02130 O 0
O16 0.56460 0.20789 0.22350 1.00000 0.02320 O 0
C5 0.66720 -0.21500 0.25930 1.00000 0.01440 C 0
O17 0.61595 -0.15313 0.21350 1.00000 0.02030 O 0
O18 0.73345 -0.15961 0.38390 1.00000 0.02020 O 0
O19 0.65280 -0.32068 0.18880 1.00000 0.01820 O 0
C6 0.87800 0.13880 0.67110 1.00000 0.01810 C 0
O20 0.84375 0.03029 0.60600 1.00000 0.02300 O 0
O21 0.82359 0.19240 0.61300 1.00000 0.02360 O 0
O22 0.95725 0.18970 0.77920 1.00000 0.02510 O 0
OW1 0.49440 0.53980 0.23600 1.00000 0.03630 O 0
H1A 0.51220 0.60730 0.27450 1.00000 0.04400 H 0
H1B 0.51400 0.51840 0.29200 1.00000 0.04400 H 0
OW2 0.16162 0.16731 0.17310 1.00000 0.02130 O 0
H2A 0.16080 0.10280 0.12380 1.00000 0.02600 H 0
H2B 0.10300 0.17790 0.14990 1.00000 0.02600 H 0
OW3 0.39920 0.27700 0.31110 1.00000 0.03560 O 0
H3A 0.45580 0.26790 0.30580 1.00000 0.04300 H 0
H3B 0.38100 0.23620 0.33800 1.00000 0.04300 H 0
OW4 0.16557 0.17550 -0.12570 1.00000 0.02950 O 0
H4A 0.17770 0.11900 -0.17760 1.00000 0.03500 H 0
H4B 0.10490 0.17630 -0.15890 1.00000 0.03500 H 0
OW5 0.28960 0.45970 0.32240 1.00000 0.08400 O 0
H5A 0.28200 0.51830 0.32180 1.00000 0.10100 H 0
H5B 0.31130 0.47200 0.40050 1.00000 0.10100 H 0
OW6 0.03802 0.58768 0.15020 1.00000 0.02040 O 0
H6A 0.04320 0.65440 0.17700 1.00000 0.02400 H 0
H6B 0.05530 0.57720 0.21550 1.00000 0.02400 H 0
OW7 0.14060 0.36470 -0.22920 1.00000 0.03060 O 0
H7A 0.19970 0.36350 -0.22820 1.00000 0.03700 H 0
H7B 0.10960 0.38040 -0.28750 1.00000 0.03700 H 0
OW8 0.26404 0.63520 0.24510 1.00000 0.03160 O 0
H8A 0.23560 0.68260 0.28430 1.00000 0.03800 H 0
H8B 0.31920 0.66650 0.25270 1.00000 0.03800 H 0
OW9 0.95540 -0.27920 0.63100 1.00000 0.08240 O 0
H9A 1.00860 -0.26640 0.69340 1.00000 0.09900 H 0
H9B 0.95980 -0.32780 0.56270 1.00000 0.09900 H 0
OW10 0.96480 -0.14450 0.48490 1.00000 0.05650 O 0
H10A 1.02580 -0.11650 0.53110 1.00000 0.06800 H 0
H10B 0.96160 -0.20350 0.42180 1.00000 0.06800 H 0
OW11 0.99140 -0.01990 0.81230 1.00000 0.03790 O 0
H11A 1.04560 -0.02680 0.85720 1.00000 0.04600 H 0
H11B 0.99740 0.04510 0.82890 1.00000 0.04600 H 0
OW12 0.68160 -0.09630 0.64870 1.00000 0.03870 O 0
H12A 0.63110 -0.11940 0.57950 1.00000 0.04600 H 0
H12B 0.68290 -0.03130 0.69620 1.00000 0.04600 H 0
OW13 0.73010 -0.32980 0.46980 1.00000 0.08890 O 0
H13A 0.68720 -0.35250 0.39450 1.00000 0.10700 H 0
H13B 0.72740 -0.37880 0.49100 1.00000 0.10700 H 0
Wat14 0.46930 0.78330 0.34480 1.00000 0.07290 O 2
Wat15 0.91320 0.52590 0.39040 1.00000 0.13000 O 2
Wat16 0.65690 0.43760 0.36950 1.00000 0.17000 O 2
Wat17 0.12800 0.59980 0.42240 1.00000 0.09760 O 2
Wat18 0.51180 0.51300 0.45820 0.28000 7.09900 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:55:04+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018906
